pentoxifylline   

GtoPdb Ligand ID: 7095

Synonyms: BL-191 | Trental®
pentoxifylline is an approved drug (FDA (1984))
Compound class: Synthetic organic
Comment: Pentoxifylline is a methylated xanthine derivative drug which acts as a competitive non-selective phosphodiesterase (PDE) inhibitor [1].
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 78.89
Molecular weight 278.14
XLogP 2.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
Isomeric SMILES CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChI Key BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1984))
Is prodrug? Yes
Active form lisofylline
IUPAC Name
3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
International Nonproprietary Names
INN number INN
3309 pentoxifylline
Synonyms
BL-191 | Trental®
Database Links
CAS Registry No. 6493-05-6
ChEMBL Ligand CHEMBL628
DrugBank Ligand DB00806
DrugCentral Ligand 2099
GtoPdb PubChem SID 178103673
PubChem CID 4740
RCSB PDB Ligand PNX
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Wikipedia Pentoxifylline

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Pentoxifylline
Cat. No. 3056